1-Bromo-2-methoxynaphthalene

HCID 72860CAS 3401-47-6

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2ccccc2c1Br
InChIKey: XNIGURFWNPLWJM-UHFFFAOYSA-N
Molecular formula: C11H9BrO
Average molar mass: 237.09 g/mol
Monoisotopic mass: 235.98367701

Names & identifiers

Preferred name: 1-Bromo-2-methoxynaphthalene
IUPAC: 1-bromo-2-methoxynaphthalene
English name: 1-BROMO-2-METHOXYNAPHTHALENE
Molecular formula: C11H9BrO
Molecular weight: 237.09

Names & synonyms

1-Bromo-2-methoxynaphthalene3401-47-6Naphthalene, 1-bromo-2-methoxy-NSC 110660DTXSID40187622EINECS 222-272-1RefChem:75075DTXCID00110113222-272-1XNIGURFWNPLWJM-UHFFFAOYSA-N1-Bromo-2-methoxy-NaphthaleneMFCD00055374

Show more names

1-Bromo-2-methoxynapthalene2-Methoxy-1-naphtyl bromide1-Bromo-2-Naphthalene Methyl Ether1-Bromo-2-methoxynaphthalene, >=97%1-BROMO-2-METHOXYNAPHTHALENE,3401-47-6,OLED Intermediates,organic synthetic intermediate

NSC1106601-Bromo-2-methoxy-naphtaleneHMS1445J08CCG-51167IDI1_016521SY037749AE-848/30709025SR-01000640482-1

Database identifiers

CAS: 3401-47-6
PubChem CID: 72860
DTXSID: DTXSID40187622
EC Number: 222-272-1
Nikkaji: J205.505H

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 171

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 80 · 80-83 °C
Boiling point: 190 · 190-192 °C(Press: 22 Torr)
Density: 1.447 · 1.447±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Light yellow
Water Solubility: Slightly soluble in water.
BRN: 2045600 · 2045600
InChI: InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3
InChIKey: XNIGURFWNPLWJM-UHFFFAOYSA-N
SMILES: C1(Br)=C2C(C=CC=C2)=CC=C1OC
CAS DataBase Reference: 3401 · 3401-47-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29093090 · 29093090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses1-Bromo-2-methoxy-naphthalene is a useful synthetic intermediate. It is used as a reagent to synthesize a catalyst for highly enantioselective aziridination of styrene derivatives. It can also be used to prepare biaryls or biheterocycles by palladium-catalyzed Ullmann coupling.